2-methyl-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

C25H21N5O4S — CID 4034769

IUPAC2-methyl-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCC1CC(=Cc2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C25H21N5O4S/c1-14-9-16(23-18(10-14)22(24(31)32)17-5-3-4-6-19(17)27-23)11-15-7-8-21(20(12-15)30(33)34)35-25-28-26-13-29(25)2/h3-8,11-14H,9-10H2,1-2H3,(H,31,32)
InChIKeyPWHLONUIFSTYPO-UHFFFAOYSA-N
MW487.54 g/mol
LogP5.24
Rot. Bonds5

About 2-methyl-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

2-methyl-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 4034769) has the molecular formula C25H21N5O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is 2-methyl-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
PubChem CID4034769
Molecular FormulaC25H21N5O4S
Molecular Weight487.54 g/mol
Exact Mass487.13
IUPAC Name2-methyl-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCC1CC(=Cc2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C25H21N5O4S/c1-14-9-16(23-18(10-14)22(24(31)32)17-5-3-4-6-19(17)27-23)11-15-7-8-21(20(12-15)30(33)34)35-25-28-26-13-29(25)2/h3-8,11-14H,9-10H2,1-2H3,(H,31,32)
InChIKeyPWHLONUIFSTYPO-UHFFFAOYSA-N
XLogP5.24
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The IUPAC name of 2-methyl-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 4034769) is 2-methyl-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The canonical SMILES for 2-methyl-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is CC1CC(=Cc2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c2nc3ccccc3c(C(=O)O)c2C1.
What is the InChIKey of 2-methyl-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The InChIKey is PWHLONUIFSTYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S/c1-14-9-16(23-18(10-14)22(24(31)32)17-5-3-4-6-19(17)27-23)11-15-7-8-21(20(12-15)30(33)34)35-25-28-26-13-29(25)2/h3-8,11-14H,9-10H2,1-2H3,(H,31,32).
What are the key properties of 2-methyl-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
2-methyl-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 487.54 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 4034769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).